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Citation: Huang Shi-Ping, Ma Yan-Hui, Tang Bo, Xu Hua, Chen Nian-Yi. Molecular Dynamics Study of NaCl-NaBr Melt[J]. Acta Physico-Chimica Sinica, ;1994, 10(11): 1045-1048. doi: 10.3866/PKU.WHXB19941116 shu

Molecular Dynamics Study of NaCl-NaBr Melt

1.
Shanghai Institute of Metallurgy,Chinese Academy of Sciences,Shanghai 200050

Received Date: 10 August 1993
Available Online: 15 November 1994

Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture tend to form denser ionic clusters, while the Br- ions distribute in the spaces between the Nam+Cln- clusters. The number of ions with No ≤3 increases in the mixing process between NaCl and NaBr melts. The internal energy data of NaCl, NaBr and NaCl-NaBr (1:1) melts estimated by the molecular dynamics are in agreement with the "experimental data" estimated by Born-Haber cycle. These internal energy data indicate that the mixing process between NaCl and NaBr melts is slightly endothermic. This is chiefly due to the increase of the short-range repulsion energy between Na+ ions and halide anions.
- NaCl-NaBr molten salt system,
- Molecular dynamics simulation
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